SynおよびAnti二重屈曲[5]phenyleneのC-C結合距離,電子スペクトルおよび磁化率の計算

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概要

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• C-C bond lengths of syn and anti doublebent [5]phenylene have been optimized by the Pariser-Parr-Pople-type SCF MO method with a variable bond-length technique. It is found that these doublebent [5]phenylenes have delocalized six-membered rings and bond-alternated ones. In these molecules, the central and end six-membered rings are calculated to have delocalized structures. The other six-membered rings have bond alternations. The calculations of anti doublebent [5]phenylene are in agreement with the X-ray observations. Calculations of magnetic susceptibilities predict that the molecules are weakly diamagnetic. From the viewpoint of magnetic susceptibility, it is expected that these molecules are weakly aromatic. The electronic spectra of the molecules have been calculated. The results for syn and anti doublebent [5]phenylene are in agreement with the obserbed spectrum.

• 東北薬科大学の論文

著者

• 片岡 正浩

  東北薬科大学

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